Partition coefficients for the SAMPL5 challenge using transfer free energies
نویسندگان
چکیده
منابع مشابه
Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge
Small molecule distribution coefficients between immiscible nonaqueuous and aqueous phases-such as cyclohexane and water-measure the degree to which small molecules prefer one phase over another at a given pH. As distribution coefficients capture both thermodynamic effects (the free energy of transfer between phases) and chemical effects (protonation state and tautomer effects in aqueous soluti...
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ژورنال
عنوان ژورنال: Journal of Computer-Aided Molecular Design
سال: 2016
ISSN: 0920-654X,1573-4951
DOI: 10.1007/s10822-016-9964-6